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76393-16-3 molecular structure
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ethyl 2-isocyanatobenzoate

ChemBase ID: 35537
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
c1(C(=O)OCC)c(N=C=O)cccc1
Canonical SMILES:
CCOC(=O)c1ccccc1N=C=O
InChI:
InChI=1S/C10H9NO3/c1-2-14-10(13)8-5-3-4-6-9(8)11-7-12/h3-6H,2H2,1H3
InChIKey:
HXVGHXDQGUPUKY-UHFFFAOYSA-N

Cite this record

CBID:35537 http://www.chembase.cn/molecule-35537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-isocyanatobenzoate
IUPAC Traditional name
ethyl 2-isocyanatobenzoate
Synonyms
Ethyl 2-isocyanatobenzoate
2-Carboethoxyphenyl isocyanate
Ethyl 2-isocyanatobenzoate
2-(Ethoxycarbonyl)phenyl isocyanate
Ethyl 2-isocyanatobenzoate
2-(乙氧基羰基)苯基异氰酸酯
CAS Number
76393-16-3
MDL Number
MFCD00013849
Beilstein Number
1242648
PubChem SID
24870393
160998844
PubChem CID
522616

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 522616 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2430863  LogD (pH = 7.4) 2.2430863 
Log P 2.2430863  Molar Refractivity 51.9039 cm3
Polarizability 18.933245 Å3 Polar Surface Area 55.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
27-31°C expand Show data source
28-31 °C(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/22-36/37/38-42 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
22-26-36/37-45 expand Show data source
26 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H331-H302-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P261-P280H-P305+P351+P338 expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
OCNC6H4CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 467251 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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